CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109292_s0_p7 (9978)

Formula C₂₇H₃₆FN₂O₅

MW 487.59

InChIKey DQAREIHZOIODGI-UESRHDDCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 2.787

PSA 86.12

MR 133.566

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.39382

PM7_Total_Energy_ev -6108.50084

PM7_Electronic_Energy_ev -63666.19746

PM7_Dipole_Debye 9.48666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.454

PM7_LUMO_Energy_ev -3.491

PM7_COSMO_Area_square_ang 419.75

PM7_COSMO_Volue_cubic_ang 603.92

PM7_Electron_Affinity_ev 3.491

PM7_Ionization_Energy_ev 11.454

PM7_Energy_Gap_ev 7.963

PM7_Global_Hardness_ev 3.9815

PM7_Global_Softness_ev 0.25116162250408136

PM7_Chemical_Potential_ev -7.4725

PM7_Electronigativity_ev 7.4725

PM7_Back_Donation_Energy_ev -0.995375

PM7_Electrophilicity_ev 7.012213518774331

OPENEYE_Name [(2~{S})-3-[(~{Z})-[(4~{a}~{R},9~{a}~{S})-7-fluoro-9~{a}-methoxy-2,3,4,4~{a}-tetrahydro-1~{H}-fluoren-9-ylidene]amino]oxy-2-hydroxy-propyl]-[2-(3,5-dimethoxyphenyl)ethyl]ammonium

SMILES c1cc(cc2c1C3CCCCC3(C2=NOCC(C[NH2+]CCc4cc(cc(c4)OC)OC)O)OC)F

Canonical_SMILES CO[C@@]12CCCC[C@@H]1c1c(/C/2=NOC[C@H](C[NH2+]CCc2cc(OC)cc(c2)OC)O)cc(cc1)F

InChI 1/C27H35FN2O5/c1-32-21-12-18(13-22(15-21)33-2)9-11-29-16-20(31)17-35-30-26-24-14-19(28)7-8-23(24)25-6-4-5-10-27(25,26)34-3/h7-8,12-15,20,25,29,31H,4-6,9-11,16-17H2,1-3H3/p+1/fC27H36FN2O5/h29H/q+1

InChI_3D 1S/C27H35FN2O5/c1-32-21-12-18(13-22(15-21)33-2)9-11-29-16-20(31)17-35-30-26-24-14-19(28)7-8-23(24)25-6-4-5-10-27(25,26)34-3/h7-8,12-15,20,25,29,31H,4-6,9-11,16-17H2,1-3H3/p+1/b30-26-/t20-,25+,27-/m0/s1

AuxInfo 1/1/N:20,21,22,14,15,16,2,1,23,17,24,4,5,3,6,25,26,9,12,27,10,11,8,7,18,13,19,35,29,28,30,31,32,33,34/E:(1,2)(12,13)(21,22)(32,33)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d7;d4s5;s4d6;d5s6;s2d3;s7;;s14;s14;s15;s8s16;s13s17s18;;;;s9;s23;;;s25s26;w13;s24s25;s27;s10s20;s11s21;s19s22;s26s28;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s29;/rC:1.2916,-1.175,0;.3065,-.9587,0;.6786,.7423,0;.7228,10.1209,0;2.458,10.1259,0;1.5862,11.626,0;1.6566,.5296,0;1.9631,-.4291,0;1.5889,9.6208,0;.7171,11.1209,0;2.4611,11.131,0;;2.4666,1.122,0;4.6229,-.9863,0;4.9434,-.0258,0;3.631,-1.1862,0;4.2719,.7349,0;2.9631,-.4326,0;3.2835,.528,0;-1.0149,11.1135,0;4.1931,11.1359,0;3.8599,3.2169,0;1.5902,8.6208,0;1.5916,7.6208,0;1.5944,5.6208,0;1.5971,3.6208,0;1.5958,4.6208,0;2.4652,2.122,0;1.593,6.6208,0;2.5958,4.6222,0;-.151,11.6172,0;3.3257,11.6334,0;3.6503,2.2391,0;1.5985,2.6208,0;-.9769,.2139,0;1.4445,-1.651,0;-.0302,-1.3284,0;.527,1.2188,0;.2905,9.8697,0;2.891,9.8758,0;1.5833,12.1259,0;5.1174,-1.0602,0;4.6355,-1.4861,0;5.2548,.3654,0;5.3829,-.2643,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;3.453,-.3325,0;-1.2668,11.5454,0;-1.4469,10.8616,0;-.7631,10.6815,0;3.9443,10.7022,0;4.4419,11.5696,0;4.6268,10.8871,0;3.371,3.3217,0;4.3488,3.1121,0;3.9647,3.7058,0;2.0902,8.6215,0;1.0902,8.6201,0;2.0916,7.6215,0;1.0916,7.6201,0;1.0944,5.6201,0;2.0944,5.6215,0;2.0971,3.6215,0;1.0971,3.6201,0;1.0958,4.6201,0;2.093,6.6215,0;2.8452,5.0555,0;1.093,6.6201,0;

Duplicates CHEMBL109292_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109292_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109292_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109292_s0_p7.sdf

Formula	C₂₇H₃₆FN₂O₅
MW	487.59
InChIKey	DQAREIHZOIODGI-UESRHDDCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	2.787
PSA	86.12
MR	133.566
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.39382
PM7_Total_Energy_ev	-6108.50084
PM7_Electronic_Energy_ev	-63666.19746
PM7_Dipole_Debye	9.48666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.454
PM7_LUMO_Energy_ev	-3.491
PM7_COSMO_Area_square_ang	419.75
PM7_COSMO_Volue_cubic_ang	603.92
PM7_Electron_Affinity_ev	3.491
PM7_Ionization_Energy_ev	11.454
PM7_Energy_Gap_ev	7.963
PM7_Global_Hardness_ev	3.9815
PM7_Global_Softness_ev	0.25116162250408136
PM7_Chemical_Potential_ev	-7.4725
PM7_Electronigativity_ev	7.4725
PM7_Back_Donation_Energy_ev	-0.995375
PM7_Electrophilicity_ev	7.012213518774331
OPENEYE_Name	[(2~{S})-3-[(~{Z})-[(4~{a}~{R},9~{a}~{S})-7-fluoro-9~{a}-methoxy-2,3,4,4~{a}-tetrahydro-1~{H}-fluoren-9-ylidene]amino]oxy-2-hydroxy-propyl]-[2-(3,5-dimethoxyphenyl)ethyl]ammonium
SMILES	c1cc(cc2c1C3CCCCC3(C2=NOCC(C[NH2+]CCc4cc(cc(c4)OC)OC)O)OC)F
Canonical_SMILES	CO[C@@]12CCCC[C@@H]1c1c(/C/2=NOC[C@H](C[NH2+]CCc2cc(OC)cc(c2)OC)O)cc(cc1)F
InChI	1/C27H35FN2O5/c1-32-21-12-18(13-22(15-21)33-2)9-11-29-16-20(31)17-35-30-26-24-14-19(28)7-8-23(24)25-6-4-5-10-27(25,26)34-3/h7-8,12-15,20,25,29,31H,4-6,9-11,16-17H2,1-3H3/p+1/fC27H36FN2O5/h29H/q+1
InChI_3D	1S/C27H35FN2O5/c1-32-21-12-18(13-22(15-21)33-2)9-11-29-16-20(31)17-35-30-26-24-14-19(28)7-8-23(24)25-6-4-5-10-27(25,26)34-3/h7-8,12-15,20,25,29,31H,4-6,9-11,16-17H2,1-3H3/p+1/b30-26-/t20-,25+,27-/m0/s1
AuxInfo	1/1/N:20,21,22,14,15,16,2,1,23,17,24,4,5,3,6,25,26,9,12,27,10,11,8,7,18,13,19,35,29,28,30,31,32,33,34/E:(1,2)(12,13)(21,22)(32,33)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d7;d4s5;s4d6;d5s6;s2d3;s7;;s14;s14;s15;s8s16;s13s17s18;;;;s9;s23;;;s25s26;w13;s24s25;s27;s10s20;s11s21;s19s22;s26s28;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;s29;/rC:1.2916,-1.175,0;.3065,-.9587,0;.6786,.7423,0;.7228,10.1209,0;2.458,10.1259,0;1.5862,11.626,0;1.6566,.5296,0;1.9631,-.4291,0;1.5889,9.6208,0;.7171,11.1209,0;2.4611,11.131,0;;2.4666,1.122,0;4.6229,-.9863,0;4.9434,-.0258,0;3.631,-1.1862,0;4.2719,.7349,0;2.9631,-.4326,0;3.2835,.528,0;-1.0149,11.1135,0;4.1931,11.1359,0;3.8599,3.2169,0;1.5902,8.6208,0;1.5916,7.6208,0;1.5944,5.6208,0;1.5971,3.6208,0;1.5958,4.6208,0;2.4652,2.122,0;1.593,6.6208,0;2.5958,4.6222,0;-.151,11.6172,0;3.3257,11.6334,0;3.6503,2.2391,0;1.5985,2.6208,0;-.9769,.2139,0;1.4445,-1.651,0;-.0302,-1.3284,0;.527,1.2188,0;.2905,9.8697,0;2.891,9.8758,0;1.5833,12.1259,0;5.1174,-1.0602,0;4.6355,-1.4861,0;5.2548,.3654,0;5.3829,-.2643,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;3.453,-.3325,0;-1.2668,11.5454,0;-1.4469,10.8616,0;-.7631,10.6815,0;3.9443,10.7022,0;4.4419,11.5696,0;4.6268,10.8871,0;3.371,3.3217,0;4.3488,3.1121,0;3.9647,3.7058,0;2.0902,8.6215,0;1.0902,8.6201,0;2.0916,7.6215,0;1.0916,7.6201,0;1.0944,5.6201,0;2.0944,5.6215,0;2.0971,3.6215,0;1.0971,3.6201,0;1.0958,4.6201,0;2.093,6.6215,0;2.8452,5.0555,0;1.093,6.6201,0;
Duplicates	CHEMBL109292_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109292_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109292_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109292_s0_p7.sdf